GENERAL INFO
| Title: | flumiclorac-pentyl_CONF95_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363762 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H23ClFNO5 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C24 | 1.720260 |
| F2 | C19 | 1.335035 |
| O3 | C15 | 1.204455 |
| O4 | C16 | 1.204310 |
| O5 | C28 | 1.407809 |
| O5 | C20 | 1.348992 |
| O6 | C26 | 1.441453 |
| O6 | C29 | 1.319380 |
| O7 | C29 | 1.204790 |
| N8 | C15 | 1.393669 |
| N8 | C16 | 1.393959 |
| N8 | C17 | 1.404098 |
| C9 | H31 | 1.093807 |
| C9 | C11 | 1.529924 |
| C9 | H30 | 1.090325 |
| C9 | C10 | 1.527848 |
| C10 | H33 | 1.093368 |
| C10 | C12 | 1.529228 |
| C10 | H32 | 1.090394 |
| C11 | H35 | 1.092011 |
| C11 | H34 | 1.094023 |
| C11 | C13 | 1.482715 |
| C12 | H36 | 1.094706 |
| C12 | H37 | 1.092289 |
| C12 | C14 | 1.481971 |
| C13 | C15 | 1.482505 |
| C13 | C14 | 1.333723 |
| C14 | C16 | 1.481644 |
| C17 | C19 | 1.382276 |
| C17 | C18 | 1.388938 |
| C18 | C20 | 1.387401 |
| C18 | H38 | 1.081068 |
| C19 | C22 | 1.379672 |
| C20 | C24 | 1.396975 |
| C21 | C23 | 1.522845 |
| C21 | H40 | 1.094573 |
| C21 | H39 | 1.094759 |
| C21 | C25 | 1.522337 |
| C22 | C24 | 1.381891 |
| C22 | H43 | 1.081938 |
| C23 | C26 | 1.517155 |
| C23 | H41 | 1.094879 |
| C23 | H42 | 1.093998 |
| C25 | H45 | 1.094772 |
| C25 | H44 | 1.094041 |
| C25 | C27 | 1.519917 |
| C26 | H47 | 1.091181 |
| C26 | H46 | 1.089073 |
| C27 | H50 | 1.091160 |
| C27 | H49 | 1.091533 |
| C27 | H48 | 1.091565 |
| C28 | H51 | 1.093225 |
| C28 | C29 | 1.518180 |
| C28 | H52 | 1.091639 |
Solvation input
| CPCM Dielectric | -0.04829461Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1805.20437231 | Eh |
| Nuclear Repulsion | 3122.42261206 | Eh |
| Electronic Energy | -4927.62698437 | Eh |
| One Electron Energy | -8682.47626792 | Eh |
| Two Electron Energy | 3754.84928355 | Eh |
| Potential Energy | -3604.15951534 | Eh |
| Kinetic Energy | 1798.95514303 | Eh |
| Virial Ratio | 2.00347381 | |
| Dispersion correction | -0.031872153 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.08907 | 33.76110 | -2.32797 |
| y | -38.39262 | 35.57834 | -2.81429 |
| z | -39.09913 | 38.33859 | -0.76054 |
| μ [Debye] | 9.48267 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20437231 | Eh |
| Final Single Point Energy | -1805.23624447 | |
| CPCM Dielectric | -0.04829461 | Eh |
| Nuclear Repulsion | 3122.42261206 | Eh |
| Dispersion correction | -0.031872153 | Eh |
Report data
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